(1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate

C17H26O2 — CID 149079907

IUPAC(1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate
SMILESCCCC(=O)OC1(CC)CCCC2=C1C=CC(C)C2
InChIInChI=1S/C17H26O2/c1-4-7-16(18)19-17(5-2)11-6-8-14-12-13(3)9-10-15(14)17/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyQQCQEZMHYRLKGB-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.55
Rot. Bonds4

About (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate

(1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate (PubChem CID 149079907) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate.

Molecular Properties

Compound Name(1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate
PubChem CID149079907
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate
SMILESCCCC(=O)OC1(CC)CCCC2=C1C=CC(C)C2
InChIInChI=1S/C17H26O2/c1-4-7-16(18)19-17(5-2)11-6-8-14-12-13(3)9-10-15(14)17/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyQQCQEZMHYRLKGB-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate
CID 15043228
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] 2-methylpropanoate
CID 15043229
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate
CID 15043230
Bis(1-butylphenyl)adipate
CID 66661159
Xylenyl cyclohexanecarboxylate
CID 141493931
1-Bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate
CID 13113850
(2-Ethenyl-1-methylcyclohept-2-en-1-yl) acetate
CID 122395885
3,4-Dihydro-4,5,7-trimethyl-2-chromanone
CID 172645661
[5-(2,5-Dimethyl-6-methylidenecyclohex-2-en-1-yl)-3-methylpent-1-en-3-yl] acetate
CID 23425312
(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-(2-((R)-6-oxo-5,6-dihydro-2H-pyran-2-yl)ethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
CID 145996897
(3,7-Dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
CID 17785270
(1-Cyclohexylcyclohex-2-en-1-yl) 2-methylprop-2-enoate
CID 21131305

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate?
The IUPAC name of (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate (CID 149079907) is (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate.
What is the SMILES notation for (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate?
The canonical SMILES for (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate is CCCC(=O)OC1(CC)CCCC2=C1C=CC(C)C2.
What is the InChIKey of (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate?
The InChIKey is QQCQEZMHYRLKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-7-16(18)19-17(5-2)11-6-8-14-12-13(3)9-10-15(14)17/h9-10,13H,4-8,11-12H2,1-3H3.
What are the key properties of (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate?
(1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate has a molecular weight of 262.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-1-yl) butanoate is sourced from PubChem (CID 149079907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).